N-[1-(pyrimidin-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 364629
• 分子式: C11H10F3N5
• 平均质量: 269.2258096
• 单一同位素质量: 269.08883001
• SMILES: c1(nc(C(F)(F)F)ccn1)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N5/c1-7(8-2-4-15-6-17-8)18-10-16-5-3-9(19-10)11(12,13)14/h2-7H,1H3,(H,16,18,19)
• InChIKey: VOJHKKLCPCBPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(pyrimidin-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(1-pyrimidin-4-ylethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.39994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9155406
• LogD (pH = 7.4): 1.9161886
• Log P: 1.9161973
• 摩尔折射率: 63.7124 cm^3
• 极化性: 22.415176 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.16
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4